TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.431 | Formula: C17H20N4O2S
H donors: 2 H acceptors: 3 LogP: 2.6 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1scc(n1)C(=O)Nc1ccccc1N1CCCCC1
InChi: 1S/C17H20N4O2S/c1-12(22)18-17-20-14(11-24-17)16(23)19-13-7-3-4-8-15(13)21-9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,23)(H,18,20,22)
InChiKey: XPDNPGNUQDMFOW-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Pim-3 proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	References
Homo sapiens	Pim-2 proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	References
Homo sapiens	Pim-1 proto-oncogene, serine/threonine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Serine/threonine-protein kinase Pim-3	Get druggable targets OG5_134863	All targets in OG5_134863
Loa Loa (eye worm)	CAMK/PIM protein kinase	Get druggable targets OG5_134863	All targets in OG5_134863
Loa Loa (eye worm)	CAMK/PIM protein kinase	Get druggable targets OG5_134863	All targets in OG5_134863
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	Get druggable targets OG5_134863	All targets in OG5_134863
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	Get druggable targets OG5_134863	All targets in OG5_134863
Schistosoma japonicum	ko:K04702 proto-oncogene serine/threonine-protein kinase Pim-1, putative	Get druggable targets OG5_134863	All targets in OG5_134863
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_134863	All targets in OG5_134863
Onchocerca volvulus	Serine\/threonine protein kinase homolog	Get druggable targets OG5_134863	All targets in OG5_134863
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_134863	All targets in OG5_134863

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	protein lipid droplet kinase (LDK)	Pim-3 proto-oncogene, serine/threonine kinase	326 aa	296 aa	29.7 %
Trypanosoma brucei	protein lipid droplet kinase (LDK)	Pim-2 proto-oncogene, serine/threonine kinase	311 aa	278 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	pangolin	0.0135	0.1416	0.256
Loa Loa (eye worm)	HMG box family protein	0.0135	0.1416	0.3208
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0155	0.0234
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0155	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0155	1
Brugia malayi	Armadillo/beta-catenin-like repeat family protein	0.0202	0.2189	0.503
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.101	0.1428
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0155	0.5
Brugia malayi	HMG box family protein	0.0135	0.1416	0.3208
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0174	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0174	1
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0385	0.4296	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0101
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0101
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0155	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0285	0.054
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.101	0.101
Loa Loa (eye worm)	hypothetical protein	0.0019	0.008	0.0057
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0385	0.4296	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0155	1
Echinococcus granulosus	beta catenin	0.0202	0.2189	0.3094
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0482	0.1005
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0155	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.008	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.008	0.0057
Echinococcus granulosus	hypothetical protein	0.0627	0.7074	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0285	0.054
Loa Loa (eye worm)	hypothetical protein	0.0019	0.008	0.0057
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0385	0.4296	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.008	0.0057
Leishmania major	hypothetical protein, conserved	0.0027	0.0174	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0155	0.0234
Schistosoma mansoni	hypothetical protein	0.0493	0.5531	1
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0385	0.4296	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0056	0.0079
Echinococcus multilocularis	protein pangolin J	0.0135	0.1416	0.1416
Schistosoma mansoni	serine/threonine protein kinase	0.0385	0.4296	0.7767
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0056	0.0056
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0174	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0056	0.0056
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.101	0.1428
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0482	0.1005
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0155	1
Echinococcus granulosus	GPCR family 2	0.0017	0.0056	0.0079
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0155	1
Echinococcus multilocularis	beta catenin	0.0202	0.2189	0.2189
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0155	0.0234
Echinococcus multilocularis	T cell transcription factor 4 long C terminal	0.0135	0.1416	0.1416
Brugia malayi	Protein kinase domain containing protein	0.0385	0.4296	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0056	0.0079
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0155	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0174	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.101	0.101
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0155	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0155	0.5
Brugia malayi	hypothetical protein	0.0018	0.0062	0.0015
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.101	0.1827
Schistosoma mansoni	beta-catenin	0.0202	0.2189	0.3957
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0155	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0174	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0174	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0155	0.0234
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.01	0.101	0.2251
Echinococcus granulosus	pangolin	0.0135	0.1416	0.2002
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0155	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0285	0.0515
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0101
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0056	0.0056
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.101	0.1827
Schistosoma mansoni	hypothetical protein	0.0017	0.0056	0.0101
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0385	0.4296	0.4296
Onchocerca volvulus	Cirhin homolog	0.0201	0.2173	0.4874
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.101	0.1827
Brugia malayi	hypothetical protein	0.0027	0.0174	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0019	0.008	0.0057
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0482	0.1005
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.008	0.139
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0174	0.0278
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.01	0.101	0.2251
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0155	0.0234
Echinococcus granulosus	T cell transcription factor 4 long C terminal	0.0135	0.1416	0.2002
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0155	0.0234
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0482	0.1005
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0385	0.4296	0.6073
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0155	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0155	1
Loa Loa (eye worm)	HMP-2 protein	0.0202	0.2189	0.503

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 92 nM	Inhibition of PIM1 (unknown origin)	ChEMBL.	24900629
Ki (binding)	= 230 nM	Inhibition of PIM3 (unknown origin)	ChEMBL.	24900629
Ki (binding)	> 12500 nM	Inhibition of PIM2 (unknown origin)	ChEMBL.	24900629
Ki (binding)	= 0.09 uM	Inhibition of Pim1 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay	ChEMBL.	26995528
Ki (binding)	= 0.23 uM	Inhibition of Pim3 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay	ChEMBL.	26995528
Ki (binding)	> 12.5 uM	Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay	ChEMBL.	26995528

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL3103881

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1821977